MMsINC Database Search


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MMsINC code: MMs01696903

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(=O)NCc1ncccc1

InChI:

InChI=1/C21H21N3O3S/c1-2-24(19-9-4-3-5-10-19)28(26,27)20-13-11-17(12-14-20)21(25)23-16-18-8-6-7-15-22-18/h3-15H,2,16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.808 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.25832	SlogP: 3.4932	Reactive groups: 0

Topological Properties
Globularity: 0.069338	Sterimol/B1: 2.4839	Sterimol/B2: 3.01591	Sterimol/B3: 5.53454
Sterimol/B4: 7.10653	Sterimol/L: 19.1451

Surface and Volume Properties
Accessible surface: 652.514	Positive charged surface: 374.271	Negative charged surface: 278.244	Volume: 370.125
Hydrophobic surface: 517.5	Hydrophilic surface: 135.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.